High-energy ball-milling preparation and characterization of Ln2O3−graphite nanocomposites

Basiuk, Vladimir A.; Acevedo-Guzmán, Diego A.; Meza-Laguna, Víctor; Álvarez‐Zauco, Edgar; Huerta-Arcos, L.; Serrano, Manuel; Kakazey, M.; Basiuk, Elena V.

doi:10.1016/j.mtcomm.2021.102030

Cited by 11 publications

(17 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This applies to all Ln species having partially filled 4f orbitals. The only way to afford meaningful results is to employ thermal smearing, as explained in detail elsewhere [57][58][59], for example by starting geometry optimization with a value as high as 0.005 Ha (equivalent temperature of 1578.9 K) and gradually reducing it down to Fermi occupancy (no smearing; 0 K temperature). This approach fully works only in a limited number of cases (with DN basis set, for LnPc 2 complexes of La, Ce, Gd, and Lu; Table 1).…”

Section: Computational Methodologymentioning

confidence: 99%

Lanthanide bisphthalocyanine single-molecule magnets: A DFT survey of their geometries and electronic properties from lanthanum to lutetium

Martínez‐Flores

Bolivar-Pineda

Basiuk

2022

Materials Chemistry and Physics

View full text Add to dashboard Cite

Section: Computational Methodologymentioning

confidence: 99%

Lanthanide bisphthalocyanine single-molecule magnets: A DFT survey of their geometries and electronic properties from lanthanum to lutetium

Martínez‐Flores

Bolivar-Pineda

Basiuk

2022

Materials Chemistry and Physics

View full text Add to dashboard Cite

“…In the analyses of the four product groups, D, G, and 2D peaks appear, indicating that the products form graphene. The ID/IG ratio is usually used to characterize the degree of graphitization, and I represents the intensity [33][34][35][36]. The lower the value, the higher the degree of graphitization.…”

Section: X-ray Diffraction (Xrd) and Raman Analysis Of Raw Materials ...mentioning

confidence: 99%

Microwave Preparation of Porous Graphene from Wasted Tires and Its Pyrolysis Behavior

Liu

Yuwen

et al. 2022

Waste Biomass Valor

View full text Add to dashboard Cite

Nowadays, most waste tires are disposed of by direct combustion or via land ll, which inevitably creates a large volume of waste. However, the soft carbon found in tires can be an excellent precursor in the preparation of graphene. In this study, waste tires were mixed with potassium hydroxide (KOH) and heated in a microwave environment to be converted rapidly into porous graphene, a process having no complicated pre-processing. Moreover, the processes, tools, and chemical reagents are distinct and inexpensive. Thermogravimetric analysis and dielectric property testing of the tires and mixtures were conducted to study their pyrolysis behavior and catalytic reactions. It was found that when the temperature reached more than 750°C, potassium ions and carbon underwent a reduction reaction to generate potassium vapor, which catalyzed the carbon in the tires into porous graphene, and that microwave heating could shorten the heating time. Simultaneously, the carbon in the tire could be sheared smaller and thinner during the rapid pyrolysis and volatilization of the gas, bene tting the graphene production. The products of the mixed materials were then characterized and analyzed at different holding temperatures and times. As the holding time increased, the degree of graphitization of the products increased, the number of layers increased slightly, and the impurity elements were completely removed from the products.

show abstract

“…First, compared to both sets of prior results, , considerable differences can be found in the coordination pattern. Previously, the Ln species was always found to be hexacoordinated (η 6 hapticity), and all Ln 3+ cations were localized over the central hexagonal ring of the supercoronene model . In the case presented here (Figure a), three types of bonding can be observed: (a) the same as described above (over the central hexagon with η 6 hapticity), for most Ln atoms; (b) over the adjacent hexagon, equally with the η 6 hapticity, for Nd and Ho; and (c) the Er+G complex, which is the only complex with η 1 hapticity, where the Er atom is coordinated to one of the C atoms of the central hexagon.…”

mentioning

confidence: 97%

“…Recently, we found indications that the rigid supercoronene molecule can suffer strong distortion in the absence of covalent interactions. The case to which we are referring is the adsorption of some lanthanide cations Ln 3+ on the supercoronene model for graphene [hereafter simply G (Figure a)] . An especially interesting detail is that the C atoms at the adsorption site turn out to be displaced not toward the lanthanide cation, but in the opposite direction.…”

mentioning

confidence: 99%

“…The work presented here aims at detailed observations of the bending phenomenon for the supercoronene graphene model, by exploring its noncovalent interaction with neutral (atomic) lanthanide species within the DFT framework. For the sake of comparison, we applied the same PBE-D2/DNP theoretical level with the use of effective core pseudopotentials , (ECPs) (for the technical details, see the Supporting Information) as in the cluster calculations with Ln 3+ cations, which to a certain degree also matches the periodic plane-wave-based PBE-D2 methodology …”

mentioning

confidence: 99%

See 1 more Smart Citation

Strong Bending Distortion of a Supercoronene Graphene Model upon Adsorption of Lanthanide Atoms

Basiuk

Prezhdo

Basiuk

2023

J. Phys. Chem. Lett.

Self Cite

View full text Add to dashboard Cite

Numerous applications of graphene involve quasi-infinite sheets, as well as finite structures with edges, pores, graphene quantum dots, etc. In theoretical studies of adsorption of diverse chemical species, including single atoms, molecules, cations, and anions, graphene usually behaves as a very rigid planar structure. However, we found that when adsorbing lanthanide atoms, finite size structures, represented by the widely used supercoronene model, can undergo considerable distortion, and the degree of distortion depends on the number of unpaired electrons, reaching a maximum for Gd (eight unpaired electrons). Lanthanides closely approach the supercoronene surface and increase the interaction energy. Extrapolating to real-world systems, one can expect the existence and magnitude of lanthanide-induced distortion to depend on the size of graphene structures. Quasi-infinite or very large graphene sheets are too rigid to undergo such bending, but it becomes tangible for graphene quantum dots and for atom adsorption closer to graphene edges.

show abstract

High-energy ball-milling preparation and characterization of Ln2O3−graphite nanocomposites

Cited by 11 publications

References 59 publications

Lanthanide bisphthalocyanine single-molecule magnets: A DFT survey of their geometries and electronic properties from lanthanum to lutetium

Lanthanide bisphthalocyanine single-molecule magnets: A DFT survey of their geometries and electronic properties from lanthanum to lutetium

Microwave Preparation of Porous Graphene from Wasted Tires and Its Pyrolysis Behavior

Strong Bending Distortion of a Supercoronene Graphene Model upon Adsorption of Lanthanide Atoms

Contact Info

Product

Resources

About